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BioLiP

PDB CCD ID: 0JR
Number of entries in BioLiP: 5
Chemical formula: C15 H23 N3 O4
InChI: InChI=1S/C15H23N3O4/c1-15(2,10-19)13(21)14(22)17-7-5-12(20)18-9-11-4-3-6-16-8-11/h3-4,6,8,13,19,21H,5,7,9-10H2,1-2H3,(H,17,22)(H,18,20)/t13-/m0/s1
InChIKey: VXNNKPMWKMAMDX-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCc1cccnc1
OpenEye OEToolkits 1.7.6CC(C)(CO)[C@H](C(=O)NCCC(=O)NCc1cccnc1)O
ACDLabs 12.01O=C(NCCC(=O)NCc1cccnc1)C(O)C(C)(C)CO
CACTVS 3.370CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCc1cccnc1
OpenEye OEToolkits 1.7.6CC(C)(CO)C(C(=O)NCCC(=O)NCc1cccnc1)O
Name:(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}butanamide
ChEMBL: CHEMBL3291285
ZINC: ZINC000095920988
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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